(4E,7Z)-4-(2-methylsulfanylethoxy)nona-1,4,7-triene

C12H20OS — CID 142831171

IUPAC(4E,7Z)-4-(2-methylsulfanylethoxy)nona-1,4,7-triene
SMILESC=CC/C(=C\C/C=C\C)OCCSC
InChIInChI=1S/C12H20OS/c1-4-6-7-9-12(8-5-2)13-10-11-14-3/h4-6,9H,2,7-8,10-11H2,1,3H3/b6-4-,12-9+
InChIKeyVAJZJCUDRHIHIQ-YWYLEKLXSA-N
MW212.36 g/mol
LogP3.79
Rot. Bonds8

About (4E,7Z)-4-(2-methylsulfanylethoxy)nona-1,4,7-triene

(4E,7Z)-4-(2-methylsulfanylethoxy)nona-1,4,7-triene (PubChem CID 142831171) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is (4E,7Z)-4-(2-methylsulfanylethoxy)nona-1,4,7-triene.

Molecular Properties

Compound Name(4E,7Z)-4-(2-methylsulfanylethoxy)nona-1,4,7-triene
PubChem CID142831171
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name(4E,7Z)-4-(2-methylsulfanylethoxy)nona-1,4,7-triene
SMILESC=CC/C(=C\C/C=C\C)OCCSC
InChIInChI=1S/C12H20OS/c1-4-6-7-9-12(8-5-2)13-10-11-14-3/h4-6,9H,2,7-8,10-11H2,1,3H3/b6-4-,12-9+
InChIKeyVAJZJCUDRHIHIQ-YWYLEKLXSA-N
XLogP3.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,7Z)-4-(2-methylsulfanylethoxy)nona-1,4,7-triene?
The IUPAC name of (4E,7Z)-4-(2-methylsulfanylethoxy)nona-1,4,7-triene (CID 142831171) is (4E,7Z)-4-(2-methylsulfanylethoxy)nona-1,4,7-triene.
What is the SMILES notation for (4E,7Z)-4-(2-methylsulfanylethoxy)nona-1,4,7-triene?
The canonical SMILES for (4E,7Z)-4-(2-methylsulfanylethoxy)nona-1,4,7-triene is C=CC/C(=C\C/C=C\C)OCCSC.
What is the InChIKey of (4E,7Z)-4-(2-methylsulfanylethoxy)nona-1,4,7-triene?
The InChIKey is VAJZJCUDRHIHIQ-YWYLEKLXSA-N. The full InChI is InChI=1S/C12H20OS/c1-4-6-7-9-12(8-5-2)13-10-11-14-3/h4-6,9H,2,7-8,10-11H2,1,3H3/b6-4-,12-9+.
What are the key properties of (4E,7Z)-4-(2-methylsulfanylethoxy)nona-1,4,7-triene?
(4E,7Z)-4-(2-methylsulfanylethoxy)nona-1,4,7-triene has a molecular weight of 212.36 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7Z)-4-(2-methylsulfanylethoxy)nona-1,4,7-triene is sourced from PubChem (CID 142831171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).